(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid

C18H26NO6P — CID 14103086

IUPAC(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C[C@@H](C(=O)O)N(C(=O)CP(=O)(O)CCCCc2ccccc2)C1
InChIInChI=1S/C18H26NO6P/c1-25-15-11-16(18(21)22)19(12-15)17(20)13-26(23,24)10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1
InChIKeyDOACUELMHNLGQO-HOTGVXAUSA-N
MW383.38 g/mol
LogP1.98
Rot. Bonds9

About (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 14103086) has the molecular formula C18H26NO6P and a molecular weight of 383.38 g/mol. Its IUPAC name is (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID14103086
Molecular FormulaC18H26NO6P
Molecular Weight383.38 g/mol
Exact Mass383.15
IUPAC Name(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C[C@@H](C(=O)O)N(C(=O)CP(=O)(O)CCCCc2ccccc2)C1
InChIInChI=1S/C18H26NO6P/c1-25-15-11-16(18(21)22)19(12-15)17(20)13-26(23,24)10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1
InChIKeyDOACUELMHNLGQO-HOTGVXAUSA-N
XLogP1.98
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 14103086) is (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid is CO[C@H]1C[C@@H](C(=O)O)N(C(=O)CP(=O)(O)CCCCc2ccccc2)C1.
What is the InChIKey of (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is DOACUELMHNLGQO-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26NO6P/c1-25-15-11-16(18(21)22)19(12-15)17(20)13-26(23,24)10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 383.38 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14103086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).